Molecule Details

MAK-UNK-d508046f-20 View Submission
CC(NC1COCC1O)OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CC(NC1COCC1O)OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1
MW: 477.15
Fraction sp3: 0.48
HBA: 7
HBD: 2
Rotatable Bonds: 8
TPSA: 83.92
cLogP: 3.06
Covalent Warhead: ✗
Covalent Fragment: ✗

non_ring_acetal

het-C-het not in ring

Long aliphatic chain

O=C(Nc1nncn1C1CC1)C1CCOc2ccc(Cl)cc21

JAG-UCB-a3ef7265-20

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CC(C)OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1

MAK-UNK-d508046f-17
0.729

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CNC(COC(C)C)OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1

MAK-UNK-d508046f-7
0.699

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NC(OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1)C1CC1

MAK-UNK-d508046f-16
0.660

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CN(C)C(OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1)C1CCC1

MAK-UNK-d508046f-6
0.657

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CCCC(OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1)C1CCC1

MAK-UNK-d508046f-15
0.645

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O=C(C1CCSc2ccc(Cl)cc21)N(CCOC1CCOCC1)c1cccnc1

MAK-UNK-d508046f-14
0.644

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CC(CNCCCO)OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1

MAK-UNK-d508046f-2
0.640

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CC(C)SCOCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1

MAK-UNK-d508046f-18
0.632

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CC(CSC1CCCC1)OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1

MAK-UNK-d508046f-5
0.631

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CCC(C)(CC(F)F)OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1

MAK-UNK-d508046f-11
0.624

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CC(CNCC1CCCO1)OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1

MAK-UNK-d508046f-1
0.615

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O=C(C1CCSc2ccc(Cl)cc21)N(CCOCCOC1CNC1)c1cccnc1

MAK-UNK-d508046f-8
0.611

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O=C(C1CCSc2ccc(Cl)cc21)N(CCOC1CCNCC1)c1cccnc1

MAK-UNK-d508046f-13
0.607

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CC(CSC1CCOC1C)OCCN(C(=O)C1CCSc2ccc(Cl)cc21)c1cccnc1

MAK-UNK-d508046f-4
0.607

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CC(C)CCC1(OCCN(C(=O)C2CCSc3ccc(Cl)cc32)c2cccnc2)CCCOC1

MAK-UNK-d508046f-12
0.598

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CC1(COCCN(C(=O)C2CCSc3ccc(Cl)cc32)c2cccnc2)CC1(F)F

MAK-UNK-d508046f-9
0.591

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O=C(C1CCSc2ccc(Cl)cc21)N(CCOC1C=CCC1)c1cccnc1

MAK-UNK-d508046f-19
0.587

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COC1CCN(C(C)COCCN(C(=O)C2CCSc3ccc(Cl)cc32)c2cccnc2)CC1

MAK-UNK-d508046f-3
0.586

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O=C(C1CCSc2ccc(Cl)cc21)N(CCOC1CNc2ccccc21)c1cccnc1

MAK-UNK-d508046f-10
0.547

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O=C(Nc1cncc2ccccc12)C1CCSc2ccc(Cl)cc21

MAT-POS-78e1d523-1
0.331

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CC(=O)N(C[C@@H]1CN(C(=O)CCl)CC[C@@H]1C(=O)N(C)C(C)C)c1cccnc1

THO-SYG-f9b2970d-8
0.276

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CC(NC(=O)Cc1cncnc1)NC1COCC1O

MAK-UNK-748f8b7a-10
0.273

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CCCN(C(=O)Cc1cccc(Cl)c1)c1cccnc1

JAN-GHE-83b26c96-16
0.272

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O=C(Nc1cccnc1)N(CCC1CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-8
0.269

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CNCc1cc(-c2cc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)ccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-30
0.267

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Cc1ccc(Cl)cc1N(C(C)C(=O)Nc1cccnc1)S(C)(=O)=O

KEI-TRE-d5e2018a-76
0.264

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CC(=O)N(C[C@@H]1CN(C(=O)CCl)CCN1C(C)C)c1cccnc1

THO-SYG-f9b2970d-4
0.264

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O=C(Nc1cccnc1)N(CCC1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-12
0.264

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O=C(Nc1cncn1-c1cccnc1)C1CCOc2ccc(Cl)cc21

MAT-POS-a54ce14d-1
0.262

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O=C(Nc1cncn1-c1cccnc1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-4
0.262

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COC(=O)CN(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

JOH-UNI-21fd6073-3
0.261

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CC(=O)N(C[C@H]1CN(C(C)C)CCN1C(=O)CCl)c1cccnc1

THO-SYG-f9b2970d-3
0.260

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C[C@H](N[C@@H]1COC[C@H]1O)c1cccc(Cl)c1

JOH-IMS-1436231f-1
0.259

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CC(C)N(CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-16
0.258

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O=C(Nc1cccnc1)N(CCN1CCC(O)CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-13
0.258

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CC(C(=O)Nc1cccnc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O

KEI-TRE-d5e2018a-47
0.254

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CC1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-15
0.254

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O=C(CN(C(=O)Nc1ccccc1)c1cccnc1)NC1CC1

SIM-SYN-a98e6a07-2
0.252

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Cn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-4
0.252

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O=C(Nc1cccnc1)N(CN1CCC(O)CC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-3
0.252

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CCn1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-3
0.252

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CC(C)n1cncc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-3d7a794f-2
0.252

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O=C(Nc1cccnc1)N(CCN1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-17
0.252

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CNCC1=CC(N(C(=O)C2CCN(C(=O)CCl)CC2)C(C)C)(S(=O)(=O)c2cccnc2)C(c2ccccc2F)=C1

MAK-UNK-8fdbca50-19
0.248

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CC1COc2ccc(Cl)cc2C1Cc1nc(C(=O)CCl)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-11
0.248

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CC1CCN(CN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-14
0.248

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O=C(Nc1cccnc1)N(CCN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-6
0.248

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CC(C(=O)Nc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-19
0.248

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N=C(N)CCN(C(=O)Nc1cccnc1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-2
0.248

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O=C(Nc1cncc2cnoc12)[C@@H]1CCNc2ccc(Cl)cc21

PET-UNK-b1ef24dc-9
0.246

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NS(=O)(=O)Cc1cccc(NC(=O)N(CC(=O)NC2CC2)c2cccnc2)c1

SIM-SYN-a98e6a07-3
0.246

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O=C(Nc1cccnc1)N(CN1CCCCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-16
0.246

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O=C(Nc1cccnc1)N(CCN1CCCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-9
0.244

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CC(=O)N(C[C@H]1C[C@@H](C(=O)N(C)C(C)C)CCN1C(=O)CCl)c1cccnc1

THO-SYG-f9b2970d-7
0.244

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COc1ccc(Cl)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccccc1

MAR-TRE-4b834d9a-79
0.244

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CNCCOC(C(=O)Nc1cccnc1)c1cccc(Cl)c1

ADA-UNI-f8e79267-10
0.244

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1cccc(C2COC2)c1

BRU-THA-92256091-79
0.243

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CC1COc2ccc(Cl)cc2C1Cc1nc(C#N)n(C)c1NC(=O)c1cccnc1

DAR-DIA-bd041b9b-30
0.243

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O=C(C1CCOc2ccc(Cl)cc21)N(CCC(O)S(=O)(=O)O)c1cncc2ccccc12

VLA-UNK-5c5a631c-1
0.243

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O=C(Nc1cccnc1)N(CN1CCOCC1)c1cccc(Cl)c1

JOR-UNI-2fc98d0b-1
0.242

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CN1CCN(CCN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-11
0.242

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CCC(C(=O)Nc1cccnc1)N(c1cccc(Cl)c1)S(C)(=O)=O

KEI-TRE-d5e2018a-16
0.242

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C[C@H](N[C@@H]1COC[C@H]1O)C(=O)c1ccc2c(c1)OCO2

JOH-IMS-0f19a540-12
0.241

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COC(=O)/C=C/C(=O)N(C(=O)[C@@H]1CNc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-b4e9dd8d-2
0.241

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COC(=O)/C=C/C(=O)N(C(=O)[C@H]1CNc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-b4e9dd8d-4
0.241

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COC(=O)/C=C/C(=O)N(C(=O)C1CNc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-b4e9dd8d-5
0.241

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Cn1cc(N(Cc2cccnc2)C(=O)C2CCOc3cc(F)c(Cl)cc32)cn1

JUL-TUD-06b2044f-90
0.241

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COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2cc(Cl)ccc2OC)cc1OC

KEI-TRE-d5e2018a-39
0.241

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Cc1ccc(N(C(=O)N(CC(=O)CCl)c2cccnc2)c2cccc(Cl)c2)s1

SEA-TRI-8ad086cf-1
0.240

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CNCc1cc(-c2ccc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-13
0.240

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CC(C)C(C)(NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-40
0.240

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CC(CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N(C)C(=O)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-1
0.239

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O=C(Nc1nncn1CCO)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-4
0.238

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O=C(Nc1cncn2nccc12)[C@@H]1CCOc2ccc(Cl)cc21

EDJ-MED-51d3200d-3
0.238

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCc2ccc(Cl)cc2C1

MIC-UNK-8686cf1d-4
0.238

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CNCc1cc(-c2cccc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)c2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-27
0.238

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CNCc1cc(-c2ccc(N(C(=O)C3CCN(C(=O)CCl)CC3)C(C)C)cc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-28
0.238

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CC(C)n1cnnc1NC(=O)C1CCOc2ccc(Cl)cc21

RAL-THA-b74298ba-3
0.238

View
CC(C)n1cnnc1NC(=O)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-fe7487f8-9
0.238

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CC1C(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C(=O)N1CC(=O)NC1COC1

EDG-MED-ee636701-4
0.238

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C#CC(C)N(C(=O)[C@@H]1CCOc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-5ff57136-16
0.237

View
O=C(Nc1cncn1-c1ncccn1)[C@@H]1CCOc2ccc(Cl)cc21

RAL-THA-9041a04d-6
0.237

View
CC(C)N(C)C(=O)[C@H]1CCN(C(=O)CCl)C[C@@H]1CC(=O)Nc1cccnc1

THO-SYG-f9b2970d-6
0.237

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O=C(Cc1cncc2ccccc12)C1CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-1
0.237

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O=C(CCl)N(c1cccnc1)[C@@]1(Oc2ccccc2)CCCOC1

BEN-BAS-edf2ae6d-1
0.236

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CNCc1cc(-c2cc(C(C)N(C)C(=O)C3CCN(C(=O)CCl)CC3)ccc2F)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-14
0.235

View
CNCc1cc(-c2c(F)cccc2N(C(=O)C2CCN(C(=O)CCl)CC2)C(C)C)n(S(=O)(=O)c2cccnc2)c1

MAK-UNK-8fdbca50-31
0.235

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CC(C)N(C)/C(=C/NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)C1CCN(C(=O)CCl)CC1

MAK-UNK-8fdbca50-39
0.235

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O=C(Nc1cncc2cccc(F)c12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-5
0.235

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O=C(Nc1cncc2cccc(O)c12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-2
0.235

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CN(C)Cc1cc2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2s1

MAT-POS-ee5e8e94-1
0.234

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CC1COc2ccc(Cl)cc2C1Cc1nc(C(=O)CCl)n(C)c1N(C)C(=O)c1cccnc1

DAR-DIA-bd041b9b-22
0.233

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CN1CCN(CN(C(=O)Nc2cccnc2)c2cccc(Cl)c2)CC1

JOR-UNI-2fc98d0b-5
0.233

View
COC(=O)/C=C/C(=O)N(C(=O)C1COc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-b4e9dd8d-6
0.232

View
COC(=O)/C=C/C(=O)N(C(=O)[C@H]1COc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-b4e9dd8d-3
0.232

View
COC(=O)/C=C/C(=O)N(C(=O)[C@@H]1COc2ccc(Cl)cc21)c1cncc2ccccc12

DAR-DIA-b4e9dd8d-1
0.232

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(O[C@H]2CCOC2)cc1

BRU-THA-92256091-84
0.232

View
CNC(c1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1)N(C(=O)C1CCN(C(=O)CCl)CC1)C(C)C

MAK-UNK-8fdbca50-18
0.232

View
O=C(NCCc1cccc(Cl)c1)C(c1cccnc1)N(C(=O)c1ccco1)c1cccnc1

RYA-UNI-f4a878f6-1
0.231

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CC(C)N(C)C(=O)C1CCN(/C(=C\NCc2cc(-c3ccccc3F)n(S(=O)(=O)c3cccnc3)c2)CCl)CC1

MAK-UNK-8fdbca50-34
0.231

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Discussion:

Contributor: Maksym Voznyy - Thu, 29 Oct 2020 22:57:35 +0000